Chemoinformaics analysis of 12-ACETYLOCTADEC-9-ENOIC-ACID
Molecular Weight | 324.505 | nRot | 16 |
Heavy Atom Molecular Weight | 288.217 | nRig | 3 |
Exact Molecular Weight | 324.266 | nRing | 0 |
Solubility: LogS | -4.67 | nHRing | 0 |
Solubility: LogP | 6.12 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 59.8105 |
nHD | 1 | BPOL | 37.8515 |
QED | 0.283 |
Synth | 2.851 |
Natural Product Likeliness | 1.333 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.807 |
MDCK | 0.0000228 |
BBB | 0.041 |
PPB | 0.992931 |
VDSS | 0.615 |
FU | 0.00872905 |
CYP1A2-inh | 0.196 |
CYP1A2-sub | 0.301 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.343 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.028 |
CL | 5.457 |
T12 | 0.742 |
hERG | 0.022 |
Ames | 0.005 |
ROA | 0.008 |
SkinSen | 0.935 |
Carcinogencity | 0.099 |
EI | 0.949 |
Respiratory | 0.823 |
NR-Aromatase | 0.174 |
Antiviral | Yes |
Prediction | 0.554331 |